#------------------------------------------------------------------------------
#$Date: 2017-02-18 02:36:36 +0200 (Sat, 18 Feb 2017) $
#$Revision: 192252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345239
loop_
_publ_author_name
'Bubnov, Michael P.'
'Teplova, Irina A.'
'Kopylova, Eugenia A.'
'Kozhanov, Konstantin A.'
'Bogomyakov, Artem S.'
'Petrova, Marina V.'
'Morozov, Vitaly A.'
'Ovcharenko, Victor I.'
'Cherkasov, Vladimir K.'
_publ_section_title
;
 Ferromagnetic Coupling in the Heterospin Bis-Catecholato--Manganese(IV)
 Complex with Pyridine Substituted by Nitronyl-nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02411
_journal_year                    2017
_chemical_formula_sum            'C56 H82 Mn N6 O9'
_chemical_formula_weight         1038.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.436(2)
_cell_angle_beta                 94.095(2)
_cell_angle_gamma                118.079(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9309(3)
_cell_length_b                   14.1843(4)
_cell_length_c                   16.8795(5)
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0990
_cell_measurement_theta_min      3.5170
_cell_volume                     2831.57(16)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43687
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.932
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       plate
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         11105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+1.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8767
_reflns_number_total             11105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02411_si_001.cif
_cod_data_source_block           mnsq
_cod_original_cell_volume        2831.57(15)
_cod_database_code               4345239
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.5000 0.5000 0.5000 0.01164(12) Uani 1 2 d S . P
Mn2 Mn 0.5000 0.0000 0.0000 0.01385(12) Uani 1 2 d S . P
O1 O 0.63951(11) 0.57460(11) 0.47306(9) 0.0130(3) Uani 1 1 d . . .
O2 O 0.51349(12) 0.63943(12) 0.53637(10) 0.0145(3) Uani 1 1 d . . .
O3 O 0.15625(17) 0.50200(18) 0.17122(12) 0.0428(5) Uani 1 1 d . . .
O4 O 0.39149(14) 0.38448(16) 0.06471(11) 0.0317(5) Uani 1 1 d . . .
O5 O 0.60294(12) 0.12605(12) 0.08132(10) 0.0160(4) Uani 1 1 d . . .
O6 O 0.50323(12) -0.07928(12) 0.07543(10) 0.0160(4) Uani 1 1 d . . .
O7 O 0.04415(15) -0.10840(14) 0.20075(13) 0.0335(5) Uani 1 1 d . . .
O8 O 0.14942(15) 0.21614(15) 0.12178(12) 0.0322(5) Uani 1 1 d . . .
N1 N 0.43130(14) 0.48473(14) 0.38493(12) 0.0138(4) Uani 1 1 d . . .
N2 N 0.20736(16) 0.47028(17) 0.12205(12) 0.0211(5) Uani 1 1 d . . .
N3 N 0.31842(15) 0.41467(16) 0.07101(12) 0.0201(5) Uani 1 1 d . . .
N4 N 0.37471(15) 0.01511(15) 0.04528(12) 0.0165(4) Uani 1 1 d . . .
N5 N 0.05197(15) -0.01758(15) 0.19186(13) 0.0192(5) Uani 1 1 d . . .
N6 N 0.10246(15) 0.13641(16) 0.15530(13) 0.0190(4) Uani 1 1 d . . .
C1 C 0.67785(18) 0.68547(17) 0.48704(14) 0.0140(5) Uani 1 1 d . . .
C2 C 0.60820(17) 0.72149(18) 0.52259(14) 0.0134(5) Uani 1 1 d . . .
C3 C 0.63570(18) 0.83349(18) 0.54164(15) 0.0162(5) Uani 1 1 d . . .
C4 C 0.73439(19) 0.90502(18) 0.51977(15) 0.0203(5) Uani 1 1 d . . .
H4A H 0.7558 0.9812 0.5299 0.024 Uiso 1 1 calc R U .
C5 C 0.80219(19) 0.86897(18) 0.48390(15) 0.0199(5) Uani 1 1 d . . .
H5A H 0.8676 0.9214 0.4699 0.024 Uiso 1 1 calc R U .
C6 C 0.77799(18) 0.75854(18) 0.46761(14) 0.0154(5) Uani 1 1 d . . .
C7 C 0.56355(19) 0.87331(18) 0.58539(15) 0.0193(5) Uani 1 1 d . . .
C8 C 0.5638(2) 0.8548(2) 0.67197(16) 0.0290(6) Uani 1 1 d . . .
H8A H 0.5336 0.7756 0.6676 0.044 Uiso 1 1 calc R U .
H8B H 0.5180 0.8806 0.7001 0.044 Uiso 1 1 calc R U .
H8C H 0.6399 0.8962 0.7034 0.044 Uiso 1 1 calc R U .
C9 C 0.6061(2) 0.9973(2) 0.59396(19) 0.0328(7) Uani 1 1 d . . .
H9A H 0.6804 1.0410 0.6284 0.049 Uiso 1 1 calc R U .
H9B H 0.5558 1.0185 0.6196 0.049 Uiso 1 1 calc R U .
H9C H 0.6092 1.0112 0.5393 0.049 Uiso 1 1 calc R U .
C10 C 0.44366(19) 0.8099(2) 0.53606(17) 0.0245(6) Uani 1 1 d . . .
H10A H 0.4117 0.7307 0.5324 0.037 Uiso 1 1 calc R U .
H10B H 0.4440 0.8208 0.4805 0.037 Uiso 1 1 calc R U .
H10C H 0.3992 0.8378 0.5639 0.037 Uiso 1 1 calc R U .
C11 C 0.85286(18) 0.71858(18) 0.42835(15) 0.0192(5) Uani 1 1 d . . .
C12 C 0.9650(2) 0.8153(2) 0.42403(18) 0.0287(6) Uani 1 1 d . . .
H12A H 1.0025 0.8640 0.4795 0.043 Uiso 1 1 calc R U .
H12B H 0.9528 0.8575 0.3889 0.043 Uiso 1 1 calc R U .
H12C H 1.0113 0.7862 0.4010 0.043 Uiso 1 1 calc R U .
C13 C 0.8786(2) 0.6502(2) 0.47798(17) 0.0258(6) Uani 1 1 d . . .
H13A H 0.8095 0.5840 0.4784 0.039 Uiso 1 1 calc R U .
H13B H 0.9143 0.6952 0.5346 0.039 Uiso 1 1 calc R U .
H13C H 0.9283 0.6279 0.4525 0.039 Uiso 1 1 calc R U .
C14 C 0.7942(2) 0.6469(2) 0.34008(16) 0.0293(6) Uani 1 1 d . . .
H14A H 0.7240 0.5827 0.3416 0.044 Uiso 1 1 calc R U .
H14B H 0.8416 0.6214 0.3143 0.044 Uiso 1 1 calc R U .
H14C H 0.7795 0.6908 0.3081 0.044 Uiso 1 1 calc R U .
C15 C 0.46769(19) 0.45070(19) 0.31962(15) 0.0189(5) Uani 1 1 d . . .
H15A H 0.5253 0.4338 0.3289 0.023 Uiso 1 1 calc R U .
C16 C 0.42526(19) 0.43917(19) 0.23983(15) 0.0196(5) Uani 1 1 d . . .
H16A H 0.4539 0.4157 0.1953 0.024 Uiso 1 1 calc R U .
C17 C 0.33933(18) 0.46243(18) 0.22512(14) 0.0151(5) Uani 1 1 d . . .
C18 C 0.30187(18) 0.49804(19) 0.29353(15) 0.0177(5) Uani 1 1 d . . .
H18A H 0.2443 0.5154 0.2864 0.021 Uiso 1 1 calc R U .
C19 C 0.34929(18) 0.50761(18) 0.37138(15) 0.0168(5) Uani 1 1 d . . .
H19A H 0.3229 0.5313 0.4173 0.020 Uiso 1 1 calc R U .
C20 C 0.29061(18) 0.45050(18) 0.14135(14) 0.0158(5) Uani 1 1 d . . .
C21 C 0.2573(2) 0.4182(2) -0.00443(15) 0.0270(6) Uani 1 1 d . . .
C22 C 0.16701(19) 0.4392(2) 0.03081(15) 0.0206(5) Uani 1 1 d . . .
C23 C 0.2128(3) 0.3082(3) -0.0684(2) 0.0660(13) Uani 1 1 d . . .
H23A H 0.2748 0.3004 -0.0860 0.099 Uiso 1 1 calc R U .
H23B H 0.1664 0.3059 -0.1161 0.099 Uiso 1 1 calc R U .
H23C H 0.1684 0.2475 -0.0445 0.099 Uiso 1 1 calc R U .
C24 C 0.3418(3) 0.5127(4) -0.0348(2) 0.0724(14) Uani 1 1 d . . .
H24A H 0.4011 0.4976 -0.0489 0.109 Uiso 1 1 calc R U .
H24B H 0.3732 0.5821 0.0086 0.109 Uiso 1 1 calc R U .
H24C H 0.3053 0.5191 -0.0837 0.109 Uiso 1 1 calc R U .
C25 C 0.0523(2) 0.3365(2) 0.01293(18) 0.0341(7) Uani 1 1 d . . .
H25A H 0.0024 0.3550 0.0420 0.051 Uiso 1 1 calc R U .
H25B H 0.0578 0.2779 0.0318 0.051 Uiso 1 1 calc R U .
H25C H 0.0229 0.3107 -0.0464 0.051 Uiso 1 1 calc R U .
C26 C 0.1564(3) 0.5339(2) 0.00947(19) 0.0424(8) Uani 1 1 d . . .
H26A H 0.1024 0.5448 0.0383 0.064 Uiso 1 1 calc R U .
H26B H 0.1315 0.5157 -0.0501 0.064 Uiso 1 1 calc R U .
H26C H 0.2286 0.6019 0.0265 0.064 Uiso 1 1 calc R U .
C27 C 0.62767(17) 0.10158(18) 0.15167(14) 0.0136(5) Uani 1 1 d . . .
C28 C 0.57242(17) -0.01203(18) 0.14869(14) 0.0144(5) Uani 1 1 d . . .
C29 C 0.58814(17) -0.05066(18) 0.21626(15) 0.0154(5) Uani 1 1 d . . .
C30 C 0.66286(18) 0.03173(18) 0.28641(15) 0.0165(5) Uani 1 1 d . . .
H30A H 0.6767 0.0101 0.3338 0.020 Uiso 1 1 calc R U .
C31 C 0.71729(18) 0.14396(18) 0.28871(14) 0.0161(5) Uani 1 1 d . . .
H31A H 0.7671 0.1958 0.3377 0.019 Uiso 1 1 calc R U .
C32 C 0.70183(17) 0.18341(18) 0.22240(14) 0.0141(5) Uani 1 1 d . . .
C33 C 0.52637(18) -0.17413(18) 0.21460(15) 0.0182(5) Uani 1 1 d . . .
C34 C 0.5574(2) -0.2394(2) 0.14817(18) 0.0294(6) Uani 1 1 d . . .
H34A H 0.6374 -0.2115 0.1603 0.044 Uiso 1 1 calc R U .
H34B H 0.5373 -0.2306 0.0944 0.044 Uiso 1 1 calc R U .
H34C H 0.5175 -0.3180 0.1472 0.044 Uiso 1 1 calc R U .
C35 C 0.5536(2) -0.1940(2) 0.29743(18) 0.0341(7) Uani 1 1 d . . .
H35A H 0.6330 -0.1685 0.3104 0.051 Uiso 1 1 calc R U .
H35B H 0.5111 -0.2732 0.2940 0.051 Uiso 1 1 calc R U .
H35C H 0.5340 -0.1528 0.3408 0.051 Uiso 1 1 calc R U .
C36 C 0.40051(19) -0.2179(2) 0.19611(17) 0.0261(6) Uani 1 1 d . . .
H36A H 0.3792 -0.2134 0.1410 0.039 Uiso 1 1 calc R U .
H36B H 0.3816 -0.1730 0.2370 0.039 Uiso 1 1 calc R U .
H36C H 0.3607 -0.2952 0.1986 0.039 Uiso 1 1 calc R U .
C37 C 0.75799(19) 0.30679(18) 0.22514(15) 0.0181(5) Uani 1 1 d . . .
C38 C 0.8273(2) 0.3297(2) 0.15745(16) 0.0260(6) Uani 1 1 d . . .
H38A H 0.8831 0.3070 0.1650 0.039 Uiso 1 1 calc R U .
H38B H 0.8644 0.4090 0.1607 0.039 Uiso 1 1 calc R U .
H38C H 0.7788 0.2877 0.1034 0.039 Uiso 1 1 calc R U .
C39 C 0.8360(2) 0.37925(19) 0.30832(16) 0.0271(6) Uani 1 1 d . . .
H39A H 0.8900 0.3553 0.3192 0.041 Uiso 1 1 calc R U .
H39B H 0.7926 0.3717 0.3522 0.041 Uiso 1 1 calc R U .
H39C H 0.8751 0.4569 0.3066 0.041 Uiso 1 1 calc R U .
C40 C 0.6691(2) 0.3408(2) 0.21279(17) 0.0272(6) Uani 1 1 d . . .
H40A H 0.6266 0.3285 0.2572 0.041 Uiso 1 1 calc R U .
H40B H 0.6190 0.2961 0.1597 0.041 Uiso 1 1 calc R U .
H40C H 0.7050 0.4193 0.2136 0.041 Uiso 1 1 calc R U .
C41 C 0.37469(19) 0.11186(19) 0.05816(15) 0.0185(5) Uani 1 1 d . . .
H41A H 0.4330 0.1723 0.0442 0.022 Uiso 1 1 calc R U .
C42 C 0.29332(18) 0.12649(19) 0.09082(15) 0.0177(5) Uani 1 1 d . . .
H42A H 0.2953 0.1956 0.0986 0.021 Uiso 1 1 calc R U .
C43 C 0.20741(18) 0.03808(18) 0.11256(14) 0.0163(5) Uani 1 1 d . . .
C44 C 0.20787(19) -0.06223(19) 0.09839(15) 0.0199(5) Uani 1 1 d . . .
H44A H 0.1509 -0.1242 0.1119 0.024 Uiso 1 1 calc R U .
C45 C 0.29211(18) -0.07024(19) 0.06455(15) 0.0201(5) Uani 1 1 d . . .
H45A H 0.2914 -0.1389 0.0546 0.024 Uiso 1 1 calc R U .
C46 C 0.12205(18) 0.05145(18) 0.15138(14) 0.0159(5) Uani 1 1 d . . .
C47 C -0.00541(19) 0.03405(19) 0.24079(16) 0.0212(6) Uani 1 1 d . . .
C48 C 0.00383(19) 0.1208(2) 0.19451(16) 0.0215(6) Uani 1 1 d . . .
C49 C 0.0639(2) 0.0856(2) 0.32830(16) 0.0309(6) Uani 1 1 d . . .
H49A H 0.0683 0.0281 0.3497 0.046 Uiso 1 1 calc R U .
H49B H 0.0289 0.1184 0.3639 0.046 Uiso 1 1 calc R U .
H49C H 0.1387 0.1432 0.3272 0.046 Uiso 1 1 calc R U .
C50 C -0.1221(2) -0.0536(2) 0.24222(18) 0.0300(6) Uani 1 1 d . . .
H50A H -0.1186 -0.1062 0.2706 0.045 Uiso 1 1 calc R U .
H50B H -0.1630 -0.0931 0.1856 0.045 Uiso 1 1 calc R U .
H50C H -0.1599 -0.0182 0.2713 0.045 Uiso 1 1 calc R U .
C51 C 0.0260(2) 0.2314(2) 0.24760(18) 0.0305(7) Uani 1 1 d . . .
H51A H 0.0931 0.2631 0.2895 0.046 Uiso 1 1 calc R U .
H51B H -0.0371 0.2205 0.2745 0.046 Uiso 1 1 calc R U .
H51C H 0.0363 0.2821 0.2130 0.046 Uiso 1 1 calc R U .
C52 C -0.0948(2) 0.0756(2) 0.12300(18) 0.0325(7) Uani 1 1 d . . .
H52A H -0.0775 0.1283 0.0893 0.049 Uiso 1 1 calc R U .
H52B H -0.1611 0.0653 0.1453 0.049 Uiso 1 1 calc R U .
H52C H -0.1084 0.0043 0.0890 0.049 Uiso 1 1 calc R U .
O1S O 0.09266(13) 0.64138(15) 0.33694(11) 0.0291(4) Uani 1 1 d . . .
C1S C 0.1358(2) 0.5847(3) 0.45091(19) 0.0422(8) Uani 1 1 d . . .
H1SA H 0.1928 0.6058 0.4987 0.063 Uiso 1 1 calc R U .
H1SB H 0.1229 0.5160 0.4131 0.063 Uiso 1 1 calc R U .
H1SC H 0.0668 0.5731 0.4692 0.063 Uiso 1 1 calc R U .
C2S C 0.1738(2) 0.6748(2) 0.40779(18) 0.0344(7) Uani 1 1 d . . .
H2SA H 0.1847 0.7438 0.4451 0.041 Uiso 1 1 calc R U .
H2SB H 0.2454 0.6894 0.3915 0.041 Uiso 1 1 calc R U .
C3S C 0.1296(2) 0.7126(2) 0.28477(17) 0.0297(6) Uani 1 1 d . . .
H3SA H 0.2012 0.7218 0.2716 0.036 Uiso 1 1 calc R U .
H3SB H 0.1410 0.7863 0.3128 0.036 Uiso 1 1 calc R U .
C4S C 0.0453(2) 0.6644(2) 0.20751(17) 0.0314(6) Uani 1 1 d . . .
H4SA H 0.0712 0.7131 0.1708 0.047 Uiso 1 1 calc R U .
H4SB H -0.0248 0.6571 0.2208 0.047 Uiso 1 1 calc R U .
H4SC H 0.0340 0.5912 0.1802 0.047 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Mn1 O2 180.0 . 2_666
O2 Mn1 O1 85.94(6) . .
O2 Mn1 O1 94.06(6) 2_666 .
O2 Mn1 O1 94.06(6) . 2_666
O2 Mn1 O1 85.94(6) 2_666 2_666
O1 Mn1 O1 180.0 . 2_666
O2 Mn1 N1 90.53(7) . .
O2 Mn1 N1 89.48(7) 2_666 .
O1 Mn1 N1 88.55(7) . .
O1 Mn1 N1 91.45(7) 2_666 .
O2 Mn1 N1 89.47(7) . 2_666
O2 Mn1 N1 90.52(7) 2_666 2_666
O1 Mn1 N1 91.45(7) . 2_666
O1 Mn1 N1 88.55(7) 2_666 2_666
N1 Mn1 N1 180.0 . 2_666
O5 Mn2 O5 180.0 . 2_655
O5 Mn2 O6 94.00(7) . 2_655
O5 Mn2 O6 86.00(7) 2_655 2_655
O5 Mn2 O6 86.00(7) . .
O5 Mn2 O6 94.00(7) 2_655 .
O6 Mn2 O6 180.0 2_655 .
O5 Mn2 N4 90.26(7) . 2_655
O5 Mn2 N4 89.74(7) 2_655 2_655
O6 Mn2 N4 90.03(7) 2_655 2_655
O6 Mn2 N4 89.97(7) . 2_655
O5 Mn2 N4 89.74(7) . .
O5 Mn2 N4 90.26(7) 2_655 .
O6 Mn2 N4 89.97(7) 2_655 .
O6 Mn2 N4 90.03(7) . .
N4 Mn2 N4 180.0 2_655 .
C1 O1 Mn1 112.33(13) . .
C2 O2 Mn1 112.48(13) . .
C27 O5 Mn2 112.31(13) . .
C28 O6 Mn2 112.54(13) . .
C15 N1 C19 118.2(2) . .
C15 N1 Mn1 119.89(15) . .
C19 N1 Mn1 121.89(16) . .
O3 N2 C20 127.8(2) . .
O3 N2 C22 119.29(19) . .
C20 N2 C22 112.65(19) . .
O4 N3 C20 126.8(2) . .
O4 N3 C21 120.25(19) . .
C20 N3 C21 112.9(2) . .
C45 N4 C41 118.7(2) . .
C45 N4 Mn2 120.66(15) . .
C41 N4 Mn2 120.63(16) . .
O7 N5 C46 127.1(2) . .
O7 N5 C47 120.4(2) . .
C46 N5 C47 111.68(18) . .
O8 N6 C46 126.6(2) . .
O8 N6 C48 120.65(19) . .
C46 N6 C48 112.2(2) . .
O1 C1 C6 123.2(2) . .
O1 C1 C2 114.55(19) . .
C6 C1 C2 122.2(2) . .
O2 C2 C3 123.5(2) . .
O2 C2 C1 114.54(18) . .
C3 C2 C1 121.9(2) . .
C4 C3 C2 115.2(2) . .
C4 C3 C7 123.1(2) . .
C2 C3 C7 121.7(2) . .
C5 C4 C3 122.7(2) . .
C5 C4 H4A 118.7 . .
C3 C4 H4A 118.7 . .
C4 C5 C6 122.7(2) . .
C4 C5 H5A 118.6 . .
C6 C5 H5A 118.6 . .
C5 C6 C1 115.2(2) . .
C5 C6 C11 122.8(2) . .
C1 C6 C11 121.92(19) . .
C3 C7 C8 109.4(2) . .
C3 C7 C9 112.0(2) . .
C8 C7 C9 108.3(2) . .
C3 C7 C10 110.46(19) . .
C8 C7 C10 109.7(2) . .
C9 C7 C10 106.9(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C6 C11 C14 108.88(19) . .
C6 C11 C12 112.26(19) . .
C14 C11 C12 108.1(2) . .
C6 C11 C13 111.4(2) . .
C14 C11 C13 109.4(2) . .
C12 C11 C13 106.8(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C16 122.9(2) . .
N1 C15 H15A 118.5 . .
C16 C15 H15A 118.5 . .
C15 C16 C17 119.2(2) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
C18 C17 C16 117.6(2) . .
C18 C17 C20 121.1(2) . .
C16 C17 C20 121.3(2) . .
C19 C18 C17 119.4(2) . .
C19 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
N1 C19 C18 122.7(2) . .
N1 C19 H19A 118.7 . .
C18 C19 H19A 118.7 . .
N2 C20 N3 108.9(2) . .
N2 C20 C17 124.9(2) . .
N3 C20 C17 126.2(2) . .
N3 C21 C23 108.1(2) . .
N3 C21 C24 106.4(2) . .
C23 C21 C24 110.6(3) . .
N3 C21 C22 101.57(19) . .
C23 C21 C22 114.7(2) . .
C24 C21 C22 114.5(3) . .
N2 C22 C26 108.3(2) . .
N2 C22 C25 105.9(2) . .
C26 C22 C25 109.3(2) . .
N2 C22 C21 102.22(18) . .
C26 C22 C21 115.6(2) . .
C25 C22 C21 114.7(2) . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O5 C27 C32 122.8(2) . .
O5 C27 C28 114.96(19) . .
C32 C27 C28 122.2(2) . .
O6 C28 C29 123.9(2) . .
O6 C28 C27 114.2(2) . .
C29 C28 C27 121.9(2) . .
C28 C29 C30 115.4(2) . .
C28 C29 C33 122.5(2) . .
C30 C29 C33 122.1(2) . .
C31 C30 C29 122.3(2) . .
C31 C30 H30A 118.9 . .
C29 C30 H30A 118.9 . .
C32 C31 C30 122.9(2) . .
C32 C31 H31A 118.5 . .
C30 C31 H31A 118.5 . .
C31 C32 C27 115.3(2) . .
C31 C32 C37 123.4(2) . .
C27 C32 C37 121.3(2) . .
C34 C33 C35 108.3(2) . .
C34 C33 C29 109.88(19) . .
C35 C33 C29 112.30(19) . .
C34 C33 C36 109.8(2) . .
C35 C33 C36 107.4(2) . .
C29 C33 C36 109.04(19) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C32 C37 C38 110.15(19) . .
C32 C37 C39 111.4(2) . .
C38 C37 C39 107.8(2) . .
C32 C37 C40 109.57(18) . .
C38 C37 C40 109.7(2) . .
C39 C37 C40 108.2(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N4 C41 C42 122.5(2) . .
N4 C41 H41A 118.8 . .
C42 C41 H41A 118.8 . .
C41 C42 C43 119.3(2) . .
C41 C42 H42A 120.4 . .
C43 C42 H42A 120.4 . .
C44 C43 C42 117.8(2) . .
C44 C43 C46 121.0(2) . .
C42 C43 C46 121.2(2) . .
C45 C44 C43 119.3(2) . .
C45 C44 H44A 120.4 . .
C43 C44 H44A 120.4 . .
N4 C45 C44 122.5(2) . .
N4 C45 H45A 118.7 . .
C44 C45 H45A 118.7 . .
N6 C46 N5 108.3(2) . .
N6 C46 C43 125.8(2) . .
N5 C46 C43 125.9(2) . .
N5 C47 C50 110.45(19) . .
N5 C47 C49 105.56(19) . .
C50 C47 C49 109.8(2) . .
N5 C47 C48 100.70(19) . .
C50 C47 C48 116.1(2) . .
C49 C47 C48 113.4(2) . .
N6 C48 C51 109.77(19) . .
N6 C48 C52 106.2(2) . .
C51 C48 C52 110.0(2) . .
N6 C48 C47 100.78(18) . .
C51 C48 C47 116.0(2) . .
C52 C48 C47 113.2(2) . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C48 C52 H52A 109.5 . .
C48 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C48 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C3S O1S C2S 112.79(19) . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O1S C2S C1S 108.9(2) . .
O1S C2S H2SA 109.9 . .
C1S C2S H2SA 109.9 . .
O1S C2S H2SB 109.9 . .
C1S C2S H2SB 109.9 . .
H2SA C2S H2SB 108.3 . .
O1S C3S C4S 109.3(2) . .
O1S C3S H3SA 109.8 . .
C4S C3S H3SA 109.8 . .
O1S C3S H3SB 109.8 . .
C4S C3S H3SB 109.8 . .
H3SA C3S H3SB 108.3 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.8644(14) .
Mn1 O2 1.8644(14) 2_666
Mn1 O1 1.8668(14) .
Mn1 O1 1.8668(14) 2_666
Mn1 N1 2.0268(19) .
Mn1 N1 2.0269(19) 2_666
Mn2 O5 1.8627(14) .
Mn2 O5 1.8627(14) 2_655
Mn2 O6 1.8695(16) 2_655
Mn2 O6 1.8695(16) .
Mn2 N4 2.0381(19) 2_655
Mn2 N4 2.0382(19) .
O1 C1 1.363(3) .
O2 C2 1.362(3) .
O3 N2 1.279(3) .
O4 N3 1.280(2) .
O5 C27 1.366(3) .
O6 C28 1.366(3) .
O7 N5 1.281(3) .
O8 N6 1.280(3) .
N1 C15 1.343(3) .
N1 C19 1.343(3) .
N2 C20 1.348(3) .
N2 C22 1.502(3) .
N3 C20 1.353(3) .
N3 C21 1.503(3) .
N4 C45 1.339(3) .
N4 C41 1.346(3) .
N5 C46 1.356(3) .
N5 C47 1.504(3) .
N6 C46 1.346(3) .
N6 C48 1.509(3) .
C1 C6 1.403(3) .
C1 C2 1.411(3) .
C2 C3 1.407(3) .
C3 C4 1.401(3) .
C3 C7 1.533(3) .
C4 C5 1.391(3) .
C4 H4A 0.9500 .
C5 C6 1.401(3) .
C5 H5A 0.9500 .
C6 C11 1.535(3) .
C7 C8 1.535(4) .
C7 C9 1.539(3) .
C7 C10 1.543(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C14 1.538(3) .
C11 C12 1.539(3) .
C11 C13 1.542(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.378(3) .
C15 H15A 0.9500 .
C16 C17 1.402(3) .
C16 H16A 0.9500 .
C17 C18 1.401(3) .
C17 C20 1.466(3) .
C18 C19 1.379(3) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C21 C23 1.520(4) .
C21 C24 1.522(4) .
C21 C22 1.554(3) .
C22 C26 1.525(4) .
C22 C25 1.527(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C32 1.409(3) .
C27 C28 1.409(3) .
C28 C29 1.405(3) .
C29 C30 1.408(3) .
C29 C33 1.539(3) .
C30 C31 1.395(3) .
C30 H30A 0.9500 .
C31 C32 1.393(3) .
C31 H31A 0.9500 .
C32 C37 1.533(3) .
C33 C34 1.529(3) .
C33 C35 1.536(4) .
C33 C36 1.542(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.534(3) .
C37 C39 1.538(3) .
C37 C40 1.541(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.377(3) .
C41 H41A 0.9500 .
C42 C43 1.404(3) .
C42 H42A 0.9500 .
C43 C44 1.398(3) .
C43 C46 1.468(3) .
C44 C45 1.383(3) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C47 C50 1.518(3) .
C47 C49 1.534(4) .
C47 C48 1.545(4) .
C48 C51 1.519(3) .
C48 C52 1.544(3) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O1S C3S 1.410(3) .
O1S C2S 1.418(3) .
C1S C2S 1.493(4) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.490(4) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
